Structure database (LMSD)

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LM IDLMSP03030024
Common NamePI-Cer(d20:0/16:0)
Systematic NameN-(hexadecanoyl)-eicosasphinganine-1-phospho-(1'-myo-inositol)
Synonyms-
Exact Mass
809.5782 (neutral)    Calculate m/z:
FormulaC42H84NO11P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoinositols [SP0303]
AbbrevIPC 36:0;O2
Abbrev ChainsIPC 20:0;O2/16:0
PubChem CID70699096
SWISSLIPIDS IDSLM:000508953
InChIKeyWCQSACMVRHUITM-SUCBYGEVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C42H84NO11P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-35(44)34(33-53-55(51,52)54-42-40(49)38(47)37(46)39(48)41(42)50)43-36(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h34-35,37-42,44,46-50H,3-33H2,1-2H3,(H,43,45)(H,51,52)/t34-,35+,37-,38-,39+,40+,41+,42-/m0/s1
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SMILES
[C@](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)([H])(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms55Rings1Aromatic Rings0Rotatable Bonds37
 van der Waals
Molecular Volume
847.68Topological Polar
Surface Area
206.24Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
12
 logP10.64Molar
Refractivity
222.93